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BDBM50003177

E3L043178
Internal ID: BDB043178
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043178/BDB043178.sdf
Basic Properties
Compound ID
E3L043178
Internal ID
BDB043178
Molecular formula
C35H53N3O9
Molecular weight
659.821000
Exact mass
659.378180
XLogP
3.7182
TPSA
169.3600
HBA / HBD
9 / 4
Rotatable bonds
9
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 3.90000000 nM
2 activity record(s) imported
InChIKey
PXHMLCBAGUJPKY-HZTNGUQMSA-N
SMILES
CC(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
Aliases
BDBM50003177 (preferred) BDBM50003177 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50003177 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50003177 Open - 10.1021/jm00099a004 PMID: 1433190
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043178/BDB043178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043178/BDB043178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043178/BDB043178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043178/BDB043178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043178/BDB043178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50003177 IC50 3.9 nM Very high DOI: 10.1021/jm00099a004
PMID: 1433190 		2 source records